3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid

C19H20BrN3O2 — CID 118170425

IUPAC3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CBr
InChIInChI=1S/C19H20BrN3O2/c1-11-4-5-13(8-14(11)10-20)16(9-18(24)25)15-6-7-17-19(12(15)2)21-22-23(17)3/h4-8,16H,9-10H2,1-3H3,(H,24,25)
InChIKeyJVDFHKLIUHFSTF-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.09
Rot. Bonds5

About 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid

3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid (PubChem CID 118170425) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
PubChem CID118170425
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CBr
InChIInChI=1S/C19H20BrN3O2/c1-11-4-5-13(8-14(11)10-20)16(9-18(24)25)15-6-7-17-19(12(15)2)21-22-23(17)3/h4-8,16H,9-10H2,1-3H3,(H,24,25)
InChIKeyJVDFHKLIUHFSTF-UHFFFAOYSA-N
XLogP4.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135167456
(3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 174144245
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
CID 175164275
3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid
CID 175854263
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
CID 118169953
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(2,2,7-trimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135149284
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 123714426
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170661
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate
CID 135149510
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
CID 155065034

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid (CID 118170425) is 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CBr.
What is the InChIKey of 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The InChIKey is JVDFHKLIUHFSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-11-4-5-13(8-14(11)10-20)16(9-18(24)25)15-6-7-17-19(12(15)2)21-22-23(17)3/h4-8,16H,9-10H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid has a molecular weight of 402.29 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118170425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).